(3E)-3-[[7-(cyclopropylmethylamino)-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C21H18F2N6O2 — CID 58196533

IUPAC(3E)-3-[[7-(cyclopropylmethylamino)-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NCC4CC4)cc(Nc4cc(F)cc(F)c4)nc23)C(=O)N1
InChIInChI=1S/C21H18F2N6O2/c22-14-5-15(23)7-16(6-14)26-17-8-18(24-9-11-1-2-11)29-20(27-17)13(10-25-29)3-12-4-19(30)28-21(12)31/h3,5-8,10-11,24H,1-2,4,9H2,(H,26,27)(H,28,30,31)/b12-3+
InChIKeyDHNCIJQFVULJHP-KGVSQERTSA-N
MW424.41 g/mol
LogP3.00
Rot. Bonds6

About (3E)-3-[[7-(cyclopropylmethylamino)-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[7-(cyclopropylmethylamino)-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196533) has the molecular formula C21H18F2N6O2 and a molecular weight of 424.41 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylmethylamino)-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylmethylamino)-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196533
Molecular FormulaC21H18F2N6O2
Molecular Weight424.41 g/mol
Exact Mass424.15
IUPAC Name(3E)-3-[[7-(cyclopropylmethylamino)-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NCC4CC4)cc(Nc4cc(F)cc(F)c4)nc23)C(=O)N1
InChIInChI=1S/C21H18F2N6O2/c22-14-5-15(23)7-16(6-14)26-17-8-18(24-9-11-1-2-11)29-20(27-17)13(10-25-29)3-12-4-19(30)28-21(12)31/h3,5-8,10-11,24H,1-2,4,9H2,(H,26,27)(H,28,30,31)/b12-3+
InChIKeyDHNCIJQFVULJHP-KGVSQERTSA-N
XLogP3.00
TPSA100.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylmethylamino)-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylmethylamino)-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58196533) is (3E)-3-[[7-(cyclopropylmethylamino)-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylmethylamino)-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylmethylamino)-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NCC4CC4)cc(Nc4cc(F)cc(F)c4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylmethylamino)-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is DHNCIJQFVULJHP-KGVSQERTSA-N. The full InChI is InChI=1S/C21H18F2N6O2/c22-14-5-15(23)7-16(6-14)26-17-8-18(24-9-11-1-2-11)29-20(27-17)13(10-25-29)3-12-4-19(30)28-21(12)31/h3,5-8,10-11,24H,1-2,4,9H2,(H,26,27)(H,28,30,31)/b12-3+.
What are the key properties of (3E)-3-[[7-(cyclopropylmethylamino)-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylmethylamino)-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 424.41 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-(cyclopropylmethylamino)-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).